Dataset

YAC_1D (Compound 7) Tephrinone.hmbc

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3
SMILES COC1=C(CC=C(C)C)C2=C(C(=O)CC(C3=CC=CC=C3)O2)C(O)=C1
InChI Key NISHDQWTPMJBJI-UHFFFAOYSA-N
Molecular Formula C21H22O4
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s432.d2208
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2208
Version
Author Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A.
Maintainer
Language english
MetadataCreated 2024-04-22T16:21:21.282140
MetadataModified 2024-09-23T09:33:18.702151
MetadataPublished 2024-03-05 20:39:34
Field Value
Measurement Technique heteronuclear multiple bond coherence
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H', '13C']

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPTXO 13C/15N-1H/D Z-GRD Z140404/0001

Temperature : 297.9978 K

magnetic field strength : 18.790826226708365 Tesla

number of scans : 2 scans

nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

Spectral Width : [20.0303046547585, 238.954629022562]

number of data points : 3 points

relaxation time measurement : 1.5 seconds

Data-Source Molecule ID Data-Source
CHEMBL1089227 ChEMBL
LMPK12140171 LipidMaps
156589 PubChem
60069194 NMRShiftDB
16050234 PubChem: Thomson Pharma
75291-75-7 ACToR
187002 ChEBI
J1.176.656K Nikkaji
The data in this table is sourced from UniChem at EBI.